3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione

C13H18FN5O2 — CID 80833156

IUPAC3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione
SMILESCCCNc1ncc(F)c(N2CC(=O)NC(=O)C2CC)n1
InChIInChI=1S/C13H18FN5O2/c1-3-5-15-13-16-6-8(14)11(18-13)19-7-10(20)17-12(21)9(19)4-2/h6,9H,3-5,7H2,1-2H3,(H,15,16,18)(H,17,20,21)
InChIKeyJJEMYUCRBJFFFH-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.68
Rot. Bonds5

About 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione

3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione (PubChem CID 80833156) has the molecular formula C13H18FN5O2 and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione
PubChem CID80833156
Molecular FormulaC13H18FN5O2
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione
SMILESCCCNc1ncc(F)c(N2CC(=O)NC(=O)C2CC)n1
InChIInChI=1S/C13H18FN5O2/c1-3-5-15-13-16-6-8(14)11(18-13)19-7-10(20)17-12(21)9(19)4-2/h6,9H,3-5,7H2,1-2H3,(H,15,16,18)(H,17,20,21)
InChIKeyJJEMYUCRBJFFFH-UHFFFAOYSA-N
XLogP0.68
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione (CID 80833156) is 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione is CCCNc1ncc(F)c(N2CC(=O)NC(=O)C2CC)n1.
What is the InChIKey of 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione?
The InChIKey is JJEMYUCRBJFFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5O2/c1-3-5-15-13-16-6-8(14)11(18-13)19-7-10(20)17-12(21)9(19)4-2/h6,9H,3-5,7H2,1-2H3,(H,15,16,18)(H,17,20,21).
What are the key properties of 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione?
3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione has a molecular weight of 295.32 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[5-fluoro-2-(propylamino)pyrimidin-4-yl]piperazine-2,6-dione is sourced from PubChem (CID 80833156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).